[gmx-users] replica exchange umbrella sampling

[Alexander Kötter]

Dear Gromacs Users,

is it possible to use replicha exchange in two dimensions. I’d like to have a system in which there are N replicas with different minima for an additional umbrella potential and for each of these replicas M replicas with different temperatures. Then I’d like to have exchanges both to the neighboring temperatures and harmonic minima.

Thanks
Alex